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MMsINC code: MMs02632404

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C17H19ClN2O4/c1-9(2)8-13(17(22)23)19-16(21)14-10(3)24-20-15(14)11-6-4-5-7-12(11)18/h4-7,9,13H,8H2,1-3H3,(H,19,21)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3778 kcal/mol

Physical Properties
Molecular Weight: 350.802 g/mol	logS: -5.17548	SlogP: 3.53252	Reactive groups: 0

Topological Properties
Globularity: 0.216609	Sterimol/B1: 2.5386	Sterimol/B2: 3.73454	Sterimol/B3: 4.92906
Sterimol/B4: 10.1269	Sterimol/L: 12.9697

Surface and Volume Properties
Accessible surface: 543.915	Positive charged surface: 290.791	Negative charged surface: 253.124	Volume: 317.625
Hydrophobic surface: 395.394	Hydrophilic surface: 148.521

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02632405
PUBCHEM-ZINC00094948